(4aS,7aR)-1-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 398071
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(=O)[nH]c(nc3)C3CC3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C17H24N4O4S/c1-2-5-20-6-7-21(14-10-26(24,25)9-13(14)20)17(23)12-8-18-15(11-3-4-11)19-16(12)22/h8,11,13-14H,2-7,9-10H2,1H3,(H,18,19,22)/t13-,14+/m1/s1
• InChIKey: BJPUHIYZQMAFRY-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-cyclopropyl-4-oxo-3H-pyrimidine-5-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-cyclopropyl-5-{[(4aS*,7aR*)-6,6-dioxido-4-propylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.947233
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3169103
• LogD (pH = 7.4): -1.0119909
• Log P: -0.9952943
• 摩尔折射率: 94.7037 cm^3
• 极化性: 37.8243 Å^3
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.44
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 4